National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.B.1. (XIII.B.1.)

Calculated Frequencies for B2F4 (Diboron tetrafluoride) 1AG D2h 1A1 D2D

InChI=1S/B2F4/c3-1(4)2(5)6 INChIKey=WUWOPJNIAKTBSJ-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to mode 4.


Click on an entry for details. A subscript indicates the number of imaginary frequencies.
For a comparison of experimental versus calculated see section IV.C.1 Compare vibrational frequencies
Methods with predefined basis sets

Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF             freq     freq   freq freq     freq
density functional LSDA freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq
SVWN                     freq          
BLYP   freq freq freq freq freq   freq freq     freq        
B1B95 freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq
B3LYP   freq freq freq freq1 freq   freq   freq   freq        
B3LYPultrafine         freq                      
B3PW91   freq freq   freq     freq freq     freq        
mPW1PW91   freq freq freq     freq freq   freq   freq   freq    
M06-2X     freq                          
PBEPBE   freq freq   freq freq       freq            
PBEPBEultrafine         freq                      
HSEh1PBE   freq         freq           freq      
wB97X-D     freq   freq   freq   freq   freq freq freq   freq  
B97D3   freq     freq       freq           freq  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2   freq freq   freq   freq freq freq     freq freq     freq
MP2=FULL         freq1       freq              
MP4         freq1                     freq
Configuration interaction CID         freq     freq                
CISD         freq                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   freq     freq1 freq   freq                
QCISD(T)         freq     freq                
Coupled Cluster CCD         freq1     freq                
CCSD(T)         freq freq   freq                
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
density functional B1B95 freq freq        
Moller Plesset perturbation MP2   freq        
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
Browse
PreviousNext